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480438-91-3 molecular structure
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1-benzyl-3-(trifluoromethyl)azetidin-2-one

ChemBase ID: 151976
Molecular Formular: C11H10F3NO
Molecular Mass: 229.1984096
Monoisotopic Mass: 229.07144861
SMILES and InChIs

SMILES:
c1ccc(cc1)CN1CC(C1=O)C(F)(F)F
Canonical SMILES:
FC(C1CN(C1=O)Cc1ccccc1)(F)F
InChI:
InChI=1S/C11H10F3NO/c12-11(13,14)9-7-15(10(9)16)6-8-4-2-1-3-5-8/h1-5,9H,6-7H2
InChIKey:
LIJGYWMRPFUAIR-UHFFFAOYSA-N

Cite this record

CBID:151976 http://www.chembase.cn/molecule-151976.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-benzyl-3-(trifluoromethyl)azetidin-2-one
IUPAC Traditional name
1-benzyl-3-(trifluoromethyl)azetidin-2-one
Synonyms
1-Benzyl-3-trifluoromethyl-2-azetidinone
1-苯甲基-3-三氟甲基-2-氮杂环丁酮
CAS Number
480438-91-3
MDL Number
MFCD05664230
PubChem SID
162246122
24880029
PubChem CID
16217190

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
562386 external link Add to cart Please log in.
Data Source Data ID
PubChem 16217190 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 9.829252  H Acceptors
H Donor LogD (pH = 5.5) 1.9872719 
LogD (pH = 7.4) 1.9856915  Log P 1.987292 
Molar Refractivity 52.5192 cm3 Polarizability 19.35736 Å3
Polar Surface Area 20.31 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
62-66 °C(lit.) expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Personal Protective Equipment
Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter expand Show data source
Linear Formula
C6H5CH2C3H3N(=O)CF3 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 562386 external link
Packaging
100 mg in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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